Re: which one is better to use - fixed atoms or constraints?

From: Giacomo Fiorin (giacomo.fiorin_at_temple.edu)
Date: Wed Apr 14 2010 - 14:21:35 CDT

On a general basis, constraints are more advisable, especially if you use
pressure coupling. If you release them gradually through multiple
consecutive jobs, it's an even better choice.

There's a bunch of messages about this subject on the mailing list archives,
if you want more details.

Giacomo

---- ----
Giacomo Fiorin
  ICMS - Institute for Computational Molecular Science
    Temple University
    1900 N 12 th Street, Philadelphia, PA 19122
mail: giacomo.fiorin_at_gmail.com
---- ----

On Wed, Apr 14, 2010 at 1:09 PM, Jignesh Patel <jbp087_at_gmail.com> wrote:

>
> Hello,
>
> I am doing molecular dynamics simalations of membrane protein.
>
> Fixed atoms or constraints, which one is better to use during equilibration
> step?
>
> Thanxs
>
> --
> Best Wishes,
> Jignesh Patel
> Pharmacoinformatics,
> NIPER
>

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